(6S)-2-(3-hydroxypropyl)-8-(2-indazol-1-ylacetyl)-2,8-diazaspiro[5.5]undecan-3-one

C21H28N4O3 — CID 96571224

IUPAC(6S)-2-(3-hydroxypropyl)-8-(2-indazol-1-ylacetyl)-2,8-diazaspiro[5.5]undecan-3-one
SMILESO=C1CC[C@@]2(CCCN(C(=O)Cn3ncc4ccccc43)C2)CN1CCCO
InChIInChI=1S/C21H28N4O3/c26-12-4-11-23-15-21(9-7-19(23)27)8-3-10-24(16-21)20(28)14-25-18-6-2-1-5-17(18)13-22-25/h1-2,5-6,13,26H,3-4,7-12,14-16H2/t21-/m0/s1
InChIKeyQOZDEXVBYKOCOR-NRFANRHFSA-N
MW384.48 g/mol
LogP1.65
Rot. Bonds5

About (6S)-2-(3-hydroxypropyl)-8-(2-indazol-1-ylacetyl)-2,8-diazaspiro[5.5]undecan-3-one

(6S)-2-(3-hydroxypropyl)-8-(2-indazol-1-ylacetyl)-2,8-diazaspiro[5.5]undecan-3-one (PubChem CID 96571224) has the molecular formula C21H28N4O3 and a molecular weight of 384.48 g/mol. Its IUPAC name is (6S)-2-(3-hydroxypropyl)-8-(2-indazol-1-ylacetyl)-2,8-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name(6S)-2-(3-hydroxypropyl)-8-(2-indazol-1-ylacetyl)-2,8-diazaspiro[5.5]undecan-3-one
PubChem CID96571224
Molecular FormulaC21H28N4O3
Molecular Weight384.48 g/mol
Exact Mass384.22
IUPAC Name(6S)-2-(3-hydroxypropyl)-8-(2-indazol-1-ylacetyl)-2,8-diazaspiro[5.5]undecan-3-one
SMILESO=C1CC[C@@]2(CCCN(C(=O)Cn3ncc4ccccc43)C2)CN1CCCO
InChIInChI=1S/C21H28N4O3/c26-12-4-11-23-15-21(9-7-19(23)27)8-3-10-24(16-21)20(28)14-25-18-6-2-1-5-17(18)13-22-25/h1-2,5-6,13,26H,3-4,7-12,14-16H2/t21-/m0/s1
InChIKeyQOZDEXVBYKOCOR-NRFANRHFSA-N
XLogP1.65
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(6R)-8-(4-hydroxybenzoyl)-2-(3-hydroxypropyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 96579498
9-(2-indazol-1-ylacetyl)-3-methyl-1-oxa-3,9-diazaspiro[4.5]decan-2-one
CID 86285630
2-(3-hydroxypropyl)-8-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-2,8-diazaspiro[5.5]undecan-3-one
CID 70732443
8-[3-(benzotriazol-1-yl)propanoyl]-2-ethyl-2,8-diazaspiro[5.5]undecan-3-one
CID 70744817
8-[3-(1H-benzimidazol-2-yl)propanoyl]-2-(2-hydroxyethyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 72849590
8-[2-(benzotriazol-2-yl)acetyl]-2-(2-methoxyethyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 72863454
(6S)-2-(3-hydroxypropyl)-8-(1H-indole-6-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 96574143
8-benzyl-2-(3-hydroxypropyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 70738812
2-(2-hydroxyethyl)-8-[2-[4-(hydroxymethyl)phenyl]acetyl]-2,8-diazaspiro[5.5]undecan-3-one
CID 70756626
(6S)-2-(3-hydroxypropyl)-8-[(E)-3-phenylprop-2-enyl]-2,8-diazaspiro[5.5]undecan-3-one
CID 97041617
(6R)-2-[2-(1H-imidazol-5-yl)ethyl]-8-[2-(5-methylpyrazol-1-yl)acetyl]-2,8-diazaspiro[5.5]undecan-3-one
CID 97145545
(6S)-2-[2-(1H-imidazol-5-yl)ethyl]-8-[2-(5-methylpyrazol-1-yl)acetyl]-2,8-diazaspiro[5.5]undecan-3-one
CID 97145546

Frequently Asked Questions

What is the IUPAC name of (6S)-2-(3-hydroxypropyl)-8-(2-indazol-1-ylacetyl)-2,8-diazaspiro[5.5]undecan-3-one?
The IUPAC name of (6S)-2-(3-hydroxypropyl)-8-(2-indazol-1-ylacetyl)-2,8-diazaspiro[5.5]undecan-3-one (CID 96571224) is (6S)-2-(3-hydroxypropyl)-8-(2-indazol-1-ylacetyl)-2,8-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for (6S)-2-(3-hydroxypropyl)-8-(2-indazol-1-ylacetyl)-2,8-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for (6S)-2-(3-hydroxypropyl)-8-(2-indazol-1-ylacetyl)-2,8-diazaspiro[5.5]undecan-3-one is O=C1CC[C@@]2(CCCN(C(=O)Cn3ncc4ccccc43)C2)CN1CCCO.
What is the InChIKey of (6S)-2-(3-hydroxypropyl)-8-(2-indazol-1-ylacetyl)-2,8-diazaspiro[5.5]undecan-3-one?
The InChIKey is QOZDEXVBYKOCOR-NRFANRHFSA-N. The full InChI is InChI=1S/C21H28N4O3/c26-12-4-11-23-15-21(9-7-19(23)27)8-3-10-24(16-21)20(28)14-25-18-6-2-1-5-17(18)13-22-25/h1-2,5-6,13,26H,3-4,7-12,14-16H2/t21-/m0/s1.
What are the key properties of (6S)-2-(3-hydroxypropyl)-8-(2-indazol-1-ylacetyl)-2,8-diazaspiro[5.5]undecan-3-one?
(6S)-2-(3-hydroxypropyl)-8-(2-indazol-1-ylacetyl)-2,8-diazaspiro[5.5]undecan-3-one has a molecular weight of 384.48 g/mol, XLogP of 1.65, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-2-(3-hydroxypropyl)-8-(2-indazol-1-ylacetyl)-2,8-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 96571224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).